[(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate

C19H29N4O4+ — CID 144590837

IUPAC[(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate
SMILESCOc1ccc(CN2N[NH2+]C3=C2[C@](C)(O)CC[C@H]3OC(=O)NC(C)C)cc1
InChIInChI=1S/C19H28N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,21-22,25H,9-11H2,1-4H3,(H,20,24)/p+1/t15-,19-/m1/s1
InChIKeyIJLZWLLJTQZMSY-DNVCBOLYSA-O
MW377.47 g/mol
LogP0.75
Rot. Bonds5

About [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate

[(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate (PubChem CID 144590837) has the molecular formula C19H29N4O4+ and a molecular weight of 377.47 g/mol. Its IUPAC name is [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate
PubChem CID144590837
Molecular FormulaC19H29N4O4+
Molecular Weight377.47 g/mol
Exact Mass377.22
IUPAC Name[(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate
SMILESCOc1ccc(CN2N[NH2+]C3=C2[C@](C)(O)CC[C@H]3OC(=O)NC(C)C)cc1
InChIInChI=1S/C19H28N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,21-22,25H,9-11H2,1-4H3,(H,20,24)/p+1/t15-,19-/m1/s1
InChIKeyIJLZWLLJTQZMSY-DNVCBOLYSA-O
XLogP0.75
TPSA99.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

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CID 90082686
[(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate
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2-(4-methoxyphenyl)-N-propan-2-ylacetamide
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(2R)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
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methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
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methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562
N-[4-(4-methoxyphenyl)butan-2-yl]piperidine-4-carboxamide;hydrochloride
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[2-[(4-methoxyphenyl)methyl]-3,3-dimethylcyclohexyl]methanol
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Frequently Asked Questions

What is the IUPAC name of [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate (CID 144590837) is [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate is COc1ccc(CN2N[NH2+]C3=C2[C@](C)(O)CC[C@H]3OC(=O)NC(C)C)cc1.
What is the InChIKey of [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate?
The InChIKey is IJLZWLLJTQZMSY-DNVCBOLYSA-O. The full InChI is InChI=1S/C19H28N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,21-22,25H,9-11H2,1-4H3,(H,20,24)/p+1/t15-,19-/m1/s1.
What are the key properties of [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate?
[(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate has a molecular weight of 377.47 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 144590837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).